(2S,4R)-4-cyclopentaneamido-N,N-diethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 337023
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C2CCCC2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)C1CCCC1)CC
• InChI: InChI=1S/C21H33N3O3/c1-4-23(5-2)21(26)19-12-17(22-20(25)16-8-6-7-9-16)13-24(19)14-18-11-10-15(3)27-18/h10-11,16-17,19H,4-9,12-14H2,1-3H3,(H,22,25)/t17-,19+/m1/s1
• InChIKey: SHTCFQSCWDSXBT-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclopentaneamido-N,N-diethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclopentaneamido-N,N-diethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclopentylcarbonyl)amino]-N,N-diethyl-1-[(5-methyl-2-furyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.443417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60964763
• LogD (pH = 7.4): 1.7741863
• Log P: 1.8574138
• 摩尔折射率: 105.6454 cm^3
• 极化性: 40.914486 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.49
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7